2-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 499688
• 分子式: C15H11ClFN5O2
• 平均质量: 347.7315432
• 单一同位素质量: 347.05853052
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(F)ccc1)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1c[nH]c(=O)c(c1)Cl)c1cccc(c1)F
• InChI: InChI=1S/C15H11ClFN5O2/c16-11-4-8(7-19-15(11)24)14-20-13(6-12(18)23)21-22(14)10-3-1-2-9(17)5-10/h1-5,7H,6H2,(H2,18,23)(H,19,24)
• InChIKey: JNDGDSOBWJSQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(5-chloro-6-oxo-1H-pyridin-3-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.795259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9990612
• LogD (pH = 7.4): 1.9974875
• Log P: 1.9990815
• 摩尔折射率: 87.2337 cm^3
• 极化性: 32.3205 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.29
• 极化表面积: 106.66 Å^2
• 可自由旋转的化学键: 4